基于网络药理学联合分子对接研究饮久舒解酒护肝的作用机制  

Study on the mechanism of Yin-Jiu-Shu in promoting alcohol metabolism and protecting liver based on network pharmacology and molecular docking

作　　者：王婧雯 王凯[1,2] WANG Jing-wen;WANG Kai(Department of Hepatology,Qilu Hospital of Shandong University,Jinan 250000,China)

机构地区：[1]山东大学齐鲁医院肝病科,250000 [2]山东大学肝病研究所,250000

出　　处：《中国实用医药》2023年第24期172-178,共7页China Practical Medicine

摘　　要：目的初步探讨饮久舒解酒护肝的作用机制。方法通过中药系统数据库(BATMAN-TCM)获得饮久舒12味中药的活性成分及作用靶点,使用Cytoscape_v3.7.2构建中药-活性成分-靶点网络,通过GEO数据库获得酒精性肝病(ALD)的疾病靶点;联合使用STRING数据库和Cytoscape_v3.7.2绘制蛋白质互作网络;通过DAVID数据库进行基因功能分析和KEGG通路富集分析,预测饮久舒发挥解酒护肝的潜在作用机制;利用Pymol和AutoDock Vina软件对关键活性成分与ALD的关键靶点进行分子对接验证。结果饮久舒共有168种活性成分及对应的作用靶点1428个。ALD中的差异基因共2314个,其中上调基因1147个,下调基因1167个。KEGG通路富集分析中发现共同作用靶点主要通过参与FoxO信号通路、胆汁分泌、氨基酸代谢等发挥作用。分子对接发现黄夹次甙丙和肉豆蔻醚等关键活性成分与ALD关键靶点有较强的亲和力。结论饮久舒具有多成分-多靶点-多通路的作用特点,该研究为进一步探索饮久舒解酒护肝的作用机制提供了研究基础。Objective To explore the mechanism of Yin-Jiu-Shu in promoting alcohol metabolism and protecting liver.Methods The active ingredients and the targets were obtained from Bioinformatics Analysis Tool for Molecular Mechanismof Traditional Chinese Medicine(BATMAN-TCM).The drug-component-target network was constructed by Cytoscape_v3.7.2.The targets associated with alcohol liver disease(ALD)were obtained from GEO database.The protein interactions network was obtained from STRING database and Cytoscape_v3.7.2.Gene function analysis and KEGG pathway enrichment analysis were carried out through DAVID database to predict the potential mechanism of Yin-Jiu-Shu in promoting alcohol metabolism and protecting liver.The molecular docking technology was used to verify the docking between the core components and the key targets by Pymol and AutoDock Vina.Results There were 168 active compounds and 1428 targets in Yin-Jiu-Shu.There were 2314 differential genes in ALD,including 1147 up-regulated genes and 1167 down-regulated genes.KEGG pathway enrichment analysis showed that the key targets played a role through participating in FoxO signaling pathway,bile secretion and amino acid metabolism.Molecular docking showed that the key active components,such as Ruvoside and Myristicin,had strong affinity with ALD targets.Conclusion Yin-Jiu-Shu has characteristics of multi-components,multi-targets and multi-pathways.This study provides a research basis for further study on the mechanism of Yin-Jiu-Shu in promoting alcohol metabolism and protecting liver.

关 键 词：网络药理学 分子对接 酒精性肝病 饮久舒 

分 类 号：R285[医药卫生—中药学]